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-1.906 1.8429 -2.6602 -1.1887 -0.6426 1.1064 -1.1469 -0.0908 -2.6072 1.6881 -1.6577 -2.686 0.486 -3.593 0.248 2.6759 1.2293 2.6682 -3.2088 -0.1164 -1.82 -0.0434 3.5077 0.0805 3.6153 1.9066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FE87F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.7644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.284 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17826250754949602755 10581848 31 18341884174319145087 1100329 8 18341032087299479531 11399939 17 16615055799142082504 11513181 2 17838069108803871462 11578080 2 15410322403414937471 12156800 1 18270668892113878626 12788726 201 18130512916255176584 14004853 49 18125726677635993272 14725015 67 17979357791613415438 14955137 171 18269262470665559619 15001296 14 18408322216146387804 15297060 5 18342448245507418842 15781502 461 17313381185208738997 15968369 153 18123180466936741235 16090146 7 18270408169929032347 19309040 13 14926800079004455910 19319366 153 18114738244153129643 20737093 15 18190721087192893143 21583282 1 17967531285630591981 21703447 108 17767675427629082417 23559900 14 17203323455154359617 25019877 29 17627482983578182278 35225 105 17032251583934860558 463206 1 18187081776281671236 513202 73 17974586985254558755 513532 50 17917422134264417872 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 825.03 14.33 5.67 2.65 11.25 4.39 0.33 -7.62 -5.42 3.85 1.59 -3.84 -0.16 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1768.892 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 452.5 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 291 326 116 339 77 118 164 143 180 138 254 232 148 82 284 33 170 137 198 229 203 39 122 19 150 315 341 211 41 300 230 212 275 263 256 69 58 174 271 42 35 223 279 93 68 149 169 66 65 144 213 248 347 323 196 97 312 158 27 267 76 157 190 89 4 220 52 11 109 310 74 265 192 316 124 6 102 351 72 194 151 49 264 309 107 199 181 299 242 269 216 182 75 221 313 246 197 91 83 288 277 241 202 114 334 142 270 349 253 2 303 128 103 155 219 292 325 154 95 166 218 189 206 161 51 115 185 131 308 276 290 251 134 274 322 139 184 121 106 60 207 146 130 195 92 171 298 132 350 304 120 329 286 179 250 285 217 306 101 314 47 191 111 289 57 17 224 25 344 352 301 167 261 268 278 136 327 240 236 343 328 168 113 127 235 262 178 272 233 90 311 81 215 188 244 331 335 140 317 345 9 94 84 238 260 228 243 104 337 48 46 321 324 293 163 340 204 227 108 226 173 79 119 40 73 123 302 15 165 237 201 22 99 10 208 54 282 258 249 56 257 172 30 283 225 105 294 117 135 20 63 8 145 13 186 43 318 141 183 87 273 153 80 342 12 346 193 67 98 147 133 231 156 330 245 28 5 112 36 222 255 100 3 297 252 332 159 239 152 281 210 187 307 209 295 266 55 129 214 96 26 44 78 336 280 31 176 16 24 305 110 59 175 287 348 53 14 319 86 200 45 64 296 205 71 62 88 70 333 126 162 320 338 38 125 21 34 247 18 50 23 160 29 234 85 177 37 7 259 61 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.68 14 0.06 17 0.57 18 0.14 19 -0.14 2 -0.57 20 0.36 21 0.18 22 0.08 23 -0.15 24 -0.18 25 0.66 27 -0.15 28 -0.15 29 -0.3 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.42 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 5 -0.57 58 0.4 6 -0.73 61 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 70 0.27 71 0.15 72 0.5 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 25 anion 5 7 24 26 29 31 rings 6 19 22 23 27 28 30 rings 6 26 31 32 34 35 36 rings 6 37 38 39 40 41 42 rings 6 8 10 11 12 13 15 rings 42 3 1 2 0 0 0 0 1 2